4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile

C21H24FN3O — CID 146466366

IUPAC4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCOC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C21H24FN3O/c1-15-13-25(20(12-24-15)14-26-2)21(18-7-9-19(22)10-8-18)17-5-3-16(11-23)4-6-17/h3-10,15,20-21,24H,12-14H2,1-2H3/t15-,20-,21?/m0/s1
InChIKeyINOHZDJZXBGXPQ-XABNSEFBSA-N
MW353.44 g/mol
LogP3.10
Rot. Bonds5

About 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile

4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 146466366) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile
PubChem CID146466366
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCOC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C21H24FN3O/c1-15-13-25(20(12-24-15)14-26-2)21(18-7-9-19(22)10-8-18)17-5-3-16(11-23)4-6-17/h3-10,15,20-21,24H,12-14H2,1-2H3/t15-,20-,21?/m0/s1
InChIKeyINOHZDJZXBGXPQ-XABNSEFBSA-N
XLogP3.10
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile (CID 146466366) is 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile is COC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is INOHZDJZXBGXPQ-XABNSEFBSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-15-13-25(20(12-24-15)14-26-2)21(18-7-9-19(22)10-8-18)17-5-3-16(11-23)4-6-17/h3-10,15,20-21,24H,12-14H2,1-2H3/t15-,20-,21?/m0/s1.
What are the key properties of 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile?
4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 353.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-[(2S,5S)-2-(methoxymethyl)-5-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146466366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).